GENERAL INFO

Title: 000130206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 7 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1591.75571238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6803 -2.1017 -0.6391 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2557 -122.9870 -174.6331 1.1800 -3.2983 -2.5398

JOB |

Energies

Energy Value Units
SCF Done: -1591.75567197 Eh
Zero-point correction 0.282522 Eh
Thermal correction to Energy 0.306123 Eh
Thermal correction to Enthalpy 0.307068 Eh
Thermal correction to Gibbs Free Energy 0.223693 Eh
Sum of electronic and zero-point Energies -1591.473149 Eh
Sum of electronic and thermal Energies -1591.449548 Eh
Sum of electronic and thermal Enthalpies -1591.448604 Eh
Sum of electronic and thermal Free Energies -1591.531979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7117 2.1399 0.2814 3.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2396 -123.7889 -173.7080 -1.5997 0.0689 -7.7574

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